methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate

C20H25NO5 — CID 135476862

IUPACmethyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
SMILESCOC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1OC
InChIInChI=1S/C20H25NO5/c1-20(2)11-14(21-13-7-5-6-8-17(13)25-3)19(16(23)12-20)15(22)9-10-18(24)26-4/h5-8,22H,9-12H2,1-4H3/b19-15+,21-14+
InChIKeyDCHMVOQFPYRGRY-KXNISHLESA-N
MW359.42 g/mol
LogP3.92
Rot. Bonds5

About methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate

methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate (PubChem CID 135476862) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate.

Molecular Properties

Compound Namemethyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
PubChem CID135476862
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
SMILESCOC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1OC
InChIInChI=1S/C20H25NO5/c1-20(2)11-14(21-13-7-5-6-8-17(13)25-3)19(16(23)12-20)15(22)9-10-18(24)26-4/h5-8,22H,9-12H2,1-4H3/b19-15+,21-14+
InChIKeyDCHMVOQFPYRGRY-KXNISHLESA-N
XLogP3.92
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540035
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540150

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The IUPAC name of methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate (CID 135476862) is methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate.
What is the SMILES notation for methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The canonical SMILES for methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate is COC(=O)CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1OC.
What is the InChIKey of methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
The InChIKey is DCHMVOQFPYRGRY-KXNISHLESA-N. The full InChI is InChI=1S/C20H25NO5/c1-20(2)11-14(21-13-7-5-6-8-17(13)25-3)19(16(23)12-20)15(22)9-10-18(24)26-4/h5-8,22H,9-12H2,1-4H3/b19-15+,21-14+.
What are the key properties of methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate?
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate has a molecular weight of 359.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate is sourced from PubChem (CID 135476862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).